GENERAL INFO

Title: 000050093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 F 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -869.858704440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5705 -1.8075 -0.5745 2.4624

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5676 -109.5203 -128.4440 -8.8721 -3.7417 -0.8592

JOB |

Energies

Energy Value Units
SCF Done: -869.858688939 Eh
Zero-point correction 0.284157 Eh
Thermal correction to Energy 0.300528 Eh
Thermal correction to Enthalpy 0.301472 Eh
Thermal correction to Gibbs Free Energy 0.241000 Eh
Sum of electronic and zero-point Energies -869.574532 Eh
Sum of electronic and thermal Energies -869.558161 Eh
Sum of electronic and thermal Enthalpies -869.557216 Eh
Sum of electronic and thermal Free Energies -869.617689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6237 1.7988 0.4364 2.4622

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0884 -109.1009 -128.1044 8.9406 3.4086 -1.6382

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